1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

C27H36N4O — CID 93229071

IUPAC1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H36N4O/c1-6-29-11-13-30(14-12-29)18-27(32)31-26(24-15-19(2)7-8-21(24)4)17-25(28-31)23-10-9-20(3)22(5)16-23/h7-10,15-16,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1
InChIKeyWGGJCNOBDJWSFE-AREMUKBSSA-N
MW432.61 g/mol
LogP4.24
Rot. Bonds5

About 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 93229071) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID93229071
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H36N4O/c1-6-29-11-13-30(14-12-29)18-27(32)31-26(24-15-19(2)7-8-21(24)4)17-25(28-31)23-10-9-20(3)22(5)16-23/h7-10,15-16,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1
InChIKeyWGGJCNOBDJWSFE-AREMUKBSSA-N
XLogP4.24
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93229069
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845060
ethyl 1-[2-[(3R)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93229145
ethyl (3R)-1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229080
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
1-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030804
1-[5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030748
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229062
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030066

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 93229071) is 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is WGGJCNOBDJWSFE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H36N4O/c1-6-29-11-13-30(14-12-29)18-27(32)31-26(24-15-19(2)7-8-21(24)4)17-25(28-31)23-10-9-20(3)22(5)16-23/h7-10,15-16,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1.
What are the key properties of 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 432.61 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 93229071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).